Orenasitecan

CAT: 0013-GTR19239876-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19239876-01Size:25 mg

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Description

Orenasitecan is a synthetic small molecule topoisomerase I inhibitor used in oncology research. It is applied in both in vitro cytotoxicity assays and in vivo xenograft studies to investigate its antitumor activity against various solid tumor models.

CAS Number

2418533-89-6

Smiles

O=C1N2C (C=3C (C2) =C (CC) C=4C (N3) =CC=CC4) =CC5=C1COC (=O) [C@]5 (OC ([C@@H] (NC (=O) [C@H]6N (C ([C@@H] (NC (CCOCCOCCOCCNC (NC7=CC=C (NC (N[C@H] (CC (O) =O) C8=CC (NS (=O) (=O) C9=CC (NC (NCCC) =O) =CC=C9) =CC=C8) =O) C=C7) =O) =O) CC (O) =O) =O) CCC6) [C@H] (C) C) =O) CC

Molecular Formula

C72H86N12O20S

Molecular Weight

1471.59

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Orenasitecan

Orenasitecan is a small molecule drug. The usage of the INN stem '-tecan' in the name indicates that Orenasitecan is a antineoplastic, topoisomerase I inhibitor. Orenasitecan has a monoisotopic molecular weight of 1470.58 Da.

CAS Number	2418533-89-6
PubChem CID	156903274
IUPAC Name	(3S)-3-[3-[2-[2-[2-[[4-[[(1R)-2-carboxy-1-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]ethyl]carbamoylamino]phenyl]carbamoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(19S)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
Molecular Formula	C72H86N12O20S
Molecular Weight	1471.6
XLogP	2.6
Topological Polar Surface Area	445
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	36
Heavy Atom Count	105
Formal Charge	0
Complexity	3270

SMILES

CCCNC(=O)NC1=CC(=CC=C1)S(=O)(=O)NC2=CC=CC(=C2)[C@@H](CC(=O)O)NC(=O)NC3=CC=C(C=C3)NC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(=O)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C(C)C)C(=O)O[C@]5(C6=C(COC5=O)C(=O)N7CC8=C(C9=CC=CC=C9N=C8C7=C6)CC)CC

InChI

InChI=1S/C72H86N12O20S/c1-6-26-73-69(95)77-46-15-12-17-48(36-46)105(98,99)82-47-16-11-14-43(35-47)55(38-60(86)87)80-71(97)76-45-23-21-44(22-24-45)75-70(96)74-27-30-101-32-34-102-33-31-100-29-25-59(85)78-56(39-61(88)89)66(92)83-28-13-20-57(83)64(90)81-62(42(4)5)67(93)104-72(8-3)53-37-58-63-51(40-84(58)65(91)52(53)41-103-68(72)94)49(7-2)50-18-9-10-19-54(50)79-63/h9-12,14-19,21-24,35-37,42,55-57,62,82H,6-8,13,20,25-34,38-41H2,1-5H3,(H,78,85)(H,81,90)(H,86,87)(H,88,89)(H2,73,77,95)(H2,74,75,96)(H2,76,80,97)/t55-,56+,57+,62+,72+/m1/s1

InChIKey

NIZBSXQORMTMGG-MNFWRURASA-N

Chemical Structure

2D Structure

CAS: 2418533-89-6

CID: 156903274

Formula: C72H86N12O20S

MW: 1471.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1471.6
XLogP3	2.6
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	36
Exact Mass	1470.58020435
Monoisotopic Mass	1470.58020435
Topological Polar Surface Area	445 Å²
Heavy Atom Count	105
Formal Charge	0
Complexity	3270
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T200921-01	Orenasitecan

Orenasitecan

Chemical Information

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